workbench 0.8.197__py3-none-any.whl → 0.8.198__py3-none-any.whl

workbench/algorithms/dataframe/proximity.py

@@ -68,7 +68,7 @@ class Proximity:
         self,
         top_percent: float = 1.0,
         min_delta: Optional[float] = None,
-        k_neighbors: int = 5,
+        k_neighbors: int = 4,
     ) -> pd.DataFrame:
         """
         Find compounds with steep target gradients (data quality issues and activity cliffs).
@@ -80,7 +80,7 @@ class Proximity:
         Args:
             top_percent: Percentage of compounds with steepest gradients to return (e.g., 1.0 = top 1%)
             min_delta: Minimum absolute target difference to consider. If None, defaults to target_range/100
-            k_neighbors: Number of neighbors to use for median calculation (default: 5)
+            k_neighbors: Number of neighbors to use for median calculation (default: 4)
 
         Returns:
             DataFrame of compounds with steepest gradients, sorted by gradient (descending)
@@ -113,23 +113,23 @@ class Proximity:
             # Get k nearest neighbors (excluding self)
             nbrs = self.neighbors(cmpd_id, n_neighbors=k_neighbors, include_self=False)
 
-            # Calculate median target of k nearest neighbors
-            neighbor_median = nbrs.head(k_neighbors)[self.target].median()
+            # Calculate median target of k neighbors, excluding the nearest neighbor (index 0)
+            neighbor_median = nbrs.iloc[1:k_neighbors][self.target].median()
             median_diff = abs(cmpd_target - neighbor_median)
 
             # Only keep if compound differs from neighborhood median
             # This filters out cases where the nearest neighbor is the outlier
             if median_diff >= min_delta:
-                mean_distance = nbrs.head(k_neighbors)["distance"].mean()
-
                 results.append(
                     {
                         self.id_column: cmpd_id,
                         self.target: cmpd_target,
+                        "nn_target": row["nn_target"],
+                        "nn_target_diff": row["nn_target_diff"],
+                        "nn_distance": row["nn_distance"],
+                        "gradient": row["gradient"],  # Keep Phase 1 gradient
                         "neighbor_median": neighbor_median,
                         "neighbor_median_diff": median_diff,
-                        "mean_distance": mean_distance,
-                        "gradient": median_diff / (mean_distance + epsilon),
                     }
                 )
 

workbench/model_scripts/custom_models/proximity/proximity.py

@@ -68,7 +68,7 @@ class Proximity:
         self,
         top_percent: float = 1.0,
         min_delta: Optional[float] = None,
-        k_neighbors: int = 5,
+        k_neighbors: int = 4,
     ) -> pd.DataFrame:
         """
         Find compounds with steep target gradients (data quality issues and activity cliffs).
@@ -80,7 +80,7 @@ class Proximity:
         Args:
             top_percent: Percentage of compounds with steepest gradients to return (e.g., 1.0 = top 1%)
             min_delta: Minimum absolute target difference to consider. If None, defaults to target_range/100
-            k_neighbors: Number of neighbors to use for median calculation (default: 5)
+            k_neighbors: Number of neighbors to use for median calculation (default: 4)
 
         Returns:
             DataFrame of compounds with steepest gradients, sorted by gradient (descending)
@@ -113,23 +113,23 @@ class Proximity:
             # Get k nearest neighbors (excluding self)
             nbrs = self.neighbors(cmpd_id, n_neighbors=k_neighbors, include_self=False)
 
-            # Calculate median target of k nearest neighbors
-            neighbor_median = nbrs.head(k_neighbors)[self.target].median()
+            # Calculate median target of k neighbors, excluding the nearest neighbor (index 0)
+            neighbor_median = nbrs.iloc[1:k_neighbors][self.target].median()
             median_diff = abs(cmpd_target - neighbor_median)
 
             # Only keep if compound differs from neighborhood median
             # This filters out cases where the nearest neighbor is the outlier
             if median_diff >= min_delta:
-                mean_distance = nbrs.head(k_neighbors)["distance"].mean()
-
                 results.append(
                     {
                         self.id_column: cmpd_id,
                         self.target: cmpd_target,
+                        "nn_target": row["nn_target"],
+                        "nn_target_diff": row["nn_target_diff"],
+                        "nn_distance": row["nn_distance"],
+                        "gradient": row["gradient"],  # Keep Phase 1 gradient
                         "neighbor_median": neighbor_median,
                         "neighbor_median_diff": median_diff,
-                        "mean_distance": mean_distance,
-                        "gradient": median_diff / (mean_distance + epsilon),
                     }
                 )
 

workbench/model_scripts/custom_models/uq_models/proximity.py

@@ -68,7 +68,7 @@ class Proximity:
         self,
         top_percent: float = 1.0,
         min_delta: Optional[float] = None,
-        k_neighbors: int = 5,
+        k_neighbors: int = 4,
     ) -> pd.DataFrame:
         """
         Find compounds with steep target gradients (data quality issues and activity cliffs).
@@ -80,7 +80,7 @@ class Proximity:
         Args:
             top_percent: Percentage of compounds with steepest gradients to return (e.g., 1.0 = top 1%)
             min_delta: Minimum absolute target difference to consider. If None, defaults to target_range/100
-            k_neighbors: Number of neighbors to use for median calculation (default: 5)
+            k_neighbors: Number of neighbors to use for median calculation (default: 4)
 
         Returns:
             DataFrame of compounds with steepest gradients, sorted by gradient (descending)
@@ -113,23 +113,23 @@ class Proximity:
             # Get k nearest neighbors (excluding self)
             nbrs = self.neighbors(cmpd_id, n_neighbors=k_neighbors, include_self=False)
 
-            # Calculate median target of k nearest neighbors
-            neighbor_median = nbrs.head(k_neighbors)[self.target].median()
+            # Calculate median target of k neighbors, excluding the nearest neighbor (index 0)
+            neighbor_median = nbrs.iloc[1:k_neighbors][self.target].median()
             median_diff = abs(cmpd_target - neighbor_median)
 
             # Only keep if compound differs from neighborhood median
             # This filters out cases where the nearest neighbor is the outlier
             if median_diff >= min_delta:
-                mean_distance = nbrs.head(k_neighbors)["distance"].mean()
-
                 results.append(
                     {
                         self.id_column: cmpd_id,
                         self.target: cmpd_target,
+                        "nn_target": row["nn_target"],
+                        "nn_target_diff": row["nn_target_diff"],
+                        "nn_distance": row["nn_distance"],
+                        "gradient": row["gradient"],  # Keep Phase 1 gradient
                         "neighbor_median": neighbor_median,
                         "neighbor_median_diff": median_diff,
-                        "mean_distance": mean_distance,
-                        "gradient": median_diff / (mean_distance + epsilon),
                     }
                 )
 

workbench/model_scripts/uq_models/generated_model_script.py

@@ -19,7 +19,7 @@ from typing import List, Tuple, Optional, Dict
 # Template Placeholders
 TEMPLATE_PARAMS = {
     "target": "udm_asy_res_efflux_ratio",
-    "features": ['chi2v', 'fr_sulfone', 'chi1v', 'bcut2d_logplow', 'fr_piperzine', 'kappa3', 'smr_vsa1', 'slogp_vsa5', 'fr_ketone_topliss', 'fr_sulfonamd', 'fr_imine', 'fr_benzene', 'fr_ester', 'chi2n', 'labuteasa', 'peoe_vsa2', 'smr_vsa6', 'bcut2d_chglo', 'fr_sh', 'peoe_vsa1', 'fr_allylic_oxid', 'chi4n', 'fr_ar_oh', 'fr_nh0', 'fr_term_acetylene', 'slogp_vsa7', 'slogp_vsa4', 'estate_vsa1', 'vsa_estate4', 'numbridgeheadatoms', 'numheterocycles', 'fr_ketone', 'fr_morpholine', 'fr_guanido', 'estate_vsa2', 'numheteroatoms', 'fr_nitro_arom_nonortho', 'fr_piperdine', 'nocount', 'numspiroatoms', 'fr_aniline', 'fr_thiophene', 'slogp_vsa10', 'fr_amide', 'slogp_vsa2', 'fr_epoxide', 'vsa_estate7', 'fr_ar_coo', 'fr_imidazole', 'fr_nitrile', 'fr_oxazole', 'numsaturatedrings', 'fr_pyridine', 'fr_hoccn', 'fr_ndealkylation1', 'numaliphaticheterocycles', 'fr_phenol', 'maxpartialcharge', 'vsa_estate5', 'peoe_vsa13', 'minpartialcharge', 'qed', 'fr_al_oh', 'slogp_vsa11', 'chi0n', 'fr_bicyclic', 'peoe_vsa12', 'fpdensitymorgan1', 'fr_oxime', 'molwt', 'fr_dihydropyridine', 'smr_vsa5', 'peoe_vsa5', 'fr_nitro', 'hallkieralpha', 'heavyatommolwt', 'fr_alkyl_halide', 'peoe_vsa8', 'fr_nhpyrrole', 'fr_isocyan', 'bcut2d_chghi', 'fr_lactam', 'peoe_vsa11', 'smr_vsa9', 'tpsa', 'chi4v', 'slogp_vsa1', 'phi', 'bcut2d_logphi', 'avgipc', 'estate_vsa11', 'fr_coo', 'bcut2d_mwhi', 'numunspecifiedatomstereocenters', 'vsa_estate10', 'estate_vsa8', 'numvalenceelectrons', 'fr_nh2', 'fr_lactone', 'vsa_estate1', 'estate_vsa4', 'numatomstereocenters', 'vsa_estate8', 'fr_para_hydroxylation', 'peoe_vsa3', 'fr_thiazole', 'peoe_vsa10', 'fr_ndealkylation2', 'slogp_vsa12', 'peoe_vsa9', 'maxestateindex', 'fr_quatn', 'smr_vsa7', 'minestateindex', 'numaromaticheterocycles', 'numrotatablebonds', 'fr_ar_nh', 'fr_ether', 'exactmolwt', 'fr_phenol_noorthohbond', 'slogp_vsa3', 'fr_ar_n', 'sps', 'fr_c_o_nocoo', 'bertzct', 'peoe_vsa7', 'slogp_vsa8', 'numradicalelectrons', 'molmr', 'fr_tetrazole', 'numsaturatedcarbocycles', 'bcut2d_mrhi', 'kappa1', 'numamidebonds', 'fpdensitymorgan2', 'smr_vsa8', 'chi1n', 'estate_vsa6', 'fr_barbitur', 'fr_diazo', 'kappa2', 'chi0', 'bcut2d_mrlow', 'balabanj', 'peoe_vsa4', 'numhacceptors', 'fr_sulfide', 'chi3n', 'smr_vsa2', 'fr_al_oh_notert', 'fr_benzodiazepine', 'fr_phos_ester', 'fr_aldehyde', 'fr_coo2', 'estate_vsa5', 'fr_prisulfonamd', 'numaromaticcarbocycles', 'fr_unbrch_alkane', 'fr_urea', 'fr_nitroso', 'smr_vsa10', 'fr_c_s', 'smr_vsa3', 'fr_methoxy', 'maxabspartialcharge', 'slogp_vsa9', 'heavyatomcount', 'fr_azide', 'chi3v', 'smr_vsa4', 'mollogp', 'chi0v', 'fr_aryl_methyl', 'fr_nh1', 'fpdensitymorgan3', 'fr_furan', 'fr_hdrzine', 'fr_arn', 'numaromaticrings', 'vsa_estate3', 'fr_azo', 'fr_halogen', 'estate_vsa9', 'fr_hdrzone', 'numhdonors', 'fr_alkyl_carbamate', 'fr_isothiocyan', 'minabspartialcharge', 'fr_al_coo', 'ringcount', 'chi1', 'estate_vsa7', 'fr_nitro_arom', 'vsa_estate9', 'minabsestateindex', 'maxabsestateindex', 'vsa_estate6', 'estate_vsa10', 'estate_vsa3', 'fr_n_o', 'fr_amidine', 'fr_thiocyan', 'fr_phos_acid', 'fr_c_o', 'fr_imide', 'numaliphaticrings', 'peoe_vsa6', 'vsa_estate2', 'nhohcount', 'numsaturatedheterocycles', 'slogp_vsa6', 'peoe_vsa14', 'fractioncsp3', 'bcut2d_mwlow', 'numaliphaticcarbocycles', 'fr_priamide', 'nacid', 'nbase', 'naromatom', 'narombond', 'sz', 'sm', 'sv', 'sse', 'spe', 'sare', 'sp', 'si', 'mz', 'mm', 'mv', 'mse', 'mpe', 'mare', 'mp', 'mi', 'xch_3d', 'xch_4d', 'xch_5d', 'xch_6d', 'xch_7d', 'xch_3dv', 'xch_4dv', 'xch_5dv', 'xch_6dv', 'xch_7dv', 'xc_3d', 'xc_4d', 'xc_5d', 'xc_6d', 'xc_3dv', 'xc_4dv', 'xc_5dv', 'xc_6dv', 'xpc_4d', 'xpc_5d', 'xpc_6d', 'xpc_4dv', 'xpc_5dv', 'xpc_6dv', 'xp_0d', 'xp_1d', 'xp_2d', 'xp_3d', 'xp_4d', 'xp_5d', 'xp_6d', 'xp_7d', 'axp_0d', 'axp_1d', 'axp_2d', 'axp_3d', 'axp_4d', 'axp_5d', 'axp_6d', 'axp_7d', 'xp_0dv', 'xp_1dv', 'xp_2dv', 'xp_3dv', 'xp_4dv', 'xp_5dv', 'xp_6dv', 'xp_7dv', 'axp_0dv', 'axp_1dv', 'axp_2dv', 'axp_3dv', 'axp_4dv', 'axp_5dv', 'axp_6dv', 'axp_7dv', 'c1sp1', 'c2sp1', 'c1sp2', 'c2sp2', 'c3sp2', 'c1sp3', 'c2sp3', 'c3sp3', 'c4sp3', 'hybratio', 'fcsp3', 'num_stereocenters', 'num_unspecified_stereocenters', 'num_defined_stereocenters', 'num_r_centers', 'num_s_centers', 'num_stereobonds', 'num_e_bonds', 'num_z_bonds', 'stereo_complexity', 'frac_defined_stereo', 'tertiary_amine_count', 'type_i_pattern_count', 'type_ii_pattern_count', 'aromatic_interaction_score', 'molecular_axis_length', 'molecular_asymmetry', 'molecular_volume_3d', 'radius_of_gyration', 'asphericity'],
+    "features": ['smr_vsa4', 'tpsa', 'numhdonors', 'nhohcount', 'peoe_vsa1', 'mollogp', 'peoe_vsa8', 'nitrogen_span', 'smr_vsa3', 'vsa_estate2', 'chi1v', 'molmr', 'estate_vsa4', 'xc_4dv', 'vsa_estate3', 'vsa_estate6', 'qed', 'estate_vsa8', 'chi2v', 'molecular_asymmetry', 'asphericity', 'vsa_estate4', 'minpartialcharge', 'axp_1d', 'num_s_centers', 'charge_centroid_distance', 'xpc_4dv', 'axp_0dv', 'estate_vsa2', 'peoe_vsa3', 'molecular_axis_length', 'mi', 'aromatic_interaction_score', 'vsa_estate8', 'bcut2d_logphi', 'molecular_volume_3d', 'balabanj', 'fr_al_oh', 'minabsestateindex', 'axp_7dv', 'axp_7d', 'bcut2d_chglo', 'vsa_estate9', 'xch_6d', 'kappa3', 'bcut2d_mrlow', 'estate_vsa3', 'c3sp3', 'chi3n', 'type_ii_pattern_count', 'xp_3d', 'bcut2d_logplow', 'fr_nhpyrrole', 'peoe_vsa9', 'slogp_vsa3', 'peoe_vsa2', 'maxabspartialcharge', 'fpdensitymorgan1', 'xch_7d', 'peoe_vsa11', 'axp_3d', 'bcut2d_mwlow', 'maxestateindex', 'minestateindex', 'radius_of_gyration', 'avgipc', 'smr_vsa6', 'vsa_estate7', 'fpdensitymorgan3', 'estate_vsa6', 'xp_7dv', 'xp_6dv', 'chi4n', 'vsa_estate5', 'fr_imidazole', 'xc_3dv', 'slogp_vsa2', 'num_r_centers', 'xch_5dv', 'bcut2d_mrhi', 'xp_4dv', 'xp_6d', 'mm', 'xpc_6d', 'numsaturatedcarbocycles', 'axp_3dv', 'chi3v', 'numvalenceelectrons', 'mare', 'c1sp2', 'smr_vsa9', 'xp_3dv', 'axp_1dv', 'fpdensitymorgan2', 'slogp_vsa5', 'sps', 'xc_3d', 'bertzct', 'estate_vsa10', 'axp_4d', 'smr_vsa1', 'peoe_vsa10', 'hallkieralpha', 'axp_5dv', 'chi0v', 'xch_7dv', 'mv', 'estate_vsa9', 'fr_ketone_topliss', 'estate_vsa5', 'molwt', 'estate_vsa7', 'type_i_pattern_count', 'xp_5d', 'heavyatommolwt', 'smr_vsa10', 'xc_4d', 'estate_vsa1', 'vsa_estate10', 'axp_6dv', 'axp_2d', 'mp', 'xc_5d', 'xch_6dv', 'xp_7d', 'peoe_vsa7', 'axp_0d', 'xp_2dv', 'axp_6d', 'xc_5dv', 'chi4v', 'xch_4dv', 'mz', 'tertiary_amine_count', 'xpc_6dv', 'peoe_vsa13', 'xpc_4d', 'hybratio', 'axp_5d', 'kappa2', 'slogp_vsa6', 'xpc_5dv', 'phi', 'xch_4d', 'smr_vsa5', 'kappa1', 'xp_5dv', 'bcut2d_chghi', 'numrotatablebonds', 'fr_ar_n', 'maxpartialcharge', 'bcut2d_mwhi', 'peoe_vsa4', 'c3sp2', 'smr_vsa7', 'slogp_vsa4', 'fr_nh0', 'xch_5d', 'slogp_vsa1', 'slogp_vsa10', 'axp_2dv', 'xc_6dv', 'numaliphaticrings', 'axp_4dv', 'chi0', 'labuteasa', 'c1sp3', 'numaliphaticcarbocycles', 'xp_0dv', 'fr_hoccn', 'fr_piperdine', 'fractioncsp3', 'si', 'slogp_vsa8', 'sv', 'fr_thiazole', 'fr_guanido', 'spe', 'peoe_vsa6', 'fr_pyridine', 'nocount', 'fr_piperzine', 'chi2n', 'chi0n', 'mse', 'fr_aniline', 'xpc_5d', 'peoe_vsa12', 'fr_ndealkylation1', 'fr_al_oh_notert', 'fr_methoxy', 'numheteroatoms', 'c2sp3', 'fr_nh1', 'sp', 'chi1', 'peoe_vsa14', 'numatomstereocenters', 'ringcount', 'mpe', 'slogp_vsa7', 'frac_defined_stereo', 'fr_morpholine', 'c2sp2', 'xp_2d', 'vsa_estate1', 'slogp_vsa11', 'fr_benzene', 'nbase', 'xp_4d', 'num_stereocenters', 'fr_arn', 'minabspartialcharge', 'chi1n', 'sare', 'numspiroatoms', 'xp_0d', 'fr_aryl_methyl', 'fr_imine', 'fr_priamide', 'num_defined_stereocenters', 'numunspecifiedatomstereocenters', 'fr_oxazole'],
     "compressed_features": [],
     "train_all_data": True,
     "hyperparameters": {},

workbench/utils/xgboost_model_utils.py

@@ -312,6 +312,8 @@ def cross_fold_inference(workbench_model: Any, nfolds: int = 5) -> Tuple[pd.Data
     id_col = fs.id_column
     target_col = workbench_model.target()
     feature_cols = workbench_model.features()
+    print(f"Target column: {target_col}")
+    print(f"Feature columns: {len(feature_cols)} features")
 
     # Convert string[python] to object, then to category for XGBoost compatibility
     # This avoids XGBoost's issue with pandas 2.x string[python] dtype in categorical categories

{workbench-0.8.197.dist-info → workbench-0.8.198.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: workbench
-Version: 0.8.197
+Version: 0.8.198
 Summary: Workbench: A Dashboard and Python API for creating and deploying AWS SageMaker Model Pipelines
 Author-email: SuperCowPowers LLC <support@supercowpowers.com>
 License: MIT License

{workbench-0.8.197.dist-info → workbench-0.8.198.dist-info}/RECORD

@@ -6,7 +6,7 @@ workbench/algorithms/dataframe/data_source_eda.py,sha256=WgVL6tzBCw1tznQr8RQ6daQ
 workbench/algorithms/dataframe/feature_space_proximity.py,sha256=6RxzvbpLdDkHMm1D49Nv59SFcyYUj8bisd6_5EpBEGI,3515
 workbench/algorithms/dataframe/fingerprint_proximity.py,sha256=nGxfmYQ3bfMtvs90s4p7gaY9DN4gijdDU7R6B2lRHgo,5825
 workbench/algorithms/dataframe/projection_2d.py,sha256=zK4hc0OQrySmfcfFg8y0GxEL34uDNqvZL4OgttB9vRs,7834
-workbench/algorithms/dataframe/proximity.py,sha256=AkzcXvSEtbJdJwHYWoitaGOrTMUJZbrPzTvY8q-Fr8s,15383
+workbench/algorithms/dataframe/proximity.py,sha256=MYVkQfn-pqXCm25dwiXaBDQngtBaN8lM8yeILJAstjY,15468
 workbench/algorithms/dataframe/storage/aggregation.py,sha256=VuTb7A6Vh6IS5djZeItvOLnnEOlf7tzMQ8OaYIuftvU,2852
 workbench/algorithms/dataframe/storage/feature_resolution.py,sha256=w_iLf8EFTg7Jc5laH-bsq8MEtZVqcg05W-GihCqR-r4,9450
 workbench/algorithms/dataframe/storage/feature_spider.py,sha256=uIZ4JHIKuhpy08wBFReSrohb5DGxx8vGroHUbjPm1jE,14353
@@ -123,6 +123,8 @@ workbench/core/views/view.py,sha256=8pZSVDhOFMnAh49ccvnvjQs0dWpiA5IeHaYrztRcqkM,
 workbench/core/views/view_utils.py,sha256=CwOlpqXpumCr6REi-ey7Qjz5_tpg-s4oWHmlOVu8POQ,12270
 workbench/core/views/storage/mdq_view.py,sha256=qf_ep1KwaXOIfO930laEwNIiCYP7VNOqjE3VdHfopRE,5195
 workbench/model_scripts/script_generation.py,sha256=dLxVRrvrrI_HQatJRAXta6UEbFFbkgITNvDJllQZyCM,7905
+workbench/model_scripts/__pycache__/script_generation.cpython-312.pyc,sha256=p3q4RDNMkLKpt4UMrdY94rZcZGgvNcTstS2r5ZIvrSg,7570
+workbench/model_scripts/__pycache__/script_generation.cpython-313.pyc,sha256=eodln_BQ1mvfLxE6n1_6WFtMBTKqepwWmXubBk7pL1s,7559
 workbench/model_scripts/custom_models/chem_info/Readme.md,sha256=mH1lxJ4Pb7F5nBnVXaiuxpi8zS_yjUw_LBJepVKXhlA,574
 workbench/model_scripts/custom_models/chem_info/mol_descriptors.py,sha256=c8gkHZ-8s3HJaW9zN9pnYGK7YVW8Y0xFqQ1G_ysrF2Y,18789
 workbench/model_scripts/custom_models/chem_info/mol_standardize.py,sha256=qPLCdVMSXMOWN-01O1isg2zq7eQyFAI0SNatHkRq1uw,17524
@@ -133,7 +135,7 @@ workbench/model_scripts/custom_models/meta_endpoints/example.py,sha256=hzOAuLhIG
 workbench/model_scripts/custom_models/network_security/Readme.md,sha256=Z2gtiu0hLHvEJ1x-_oFq3qJZcsK81sceBAGAGltpqQ8,222
 workbench/model_scripts/custom_models/proximity/Readme.md,sha256=RlMFAJZgAT2mCgDk-UwR_R0Y_NbCqeI5-8DUsxsbpWQ,289
 workbench/model_scripts/custom_models/proximity/feature_space_proximity.template,sha256=eOllmqB20BWtTiV53dgpIqXKtgSbPFDW_zf8PvM3oF0,4813
-workbench/model_scripts/custom_models/proximity/proximity.py,sha256=AkzcXvSEtbJdJwHYWoitaGOrTMUJZbrPzTvY8q-Fr8s,15383
+workbench/model_scripts/custom_models/proximity/proximity.py,sha256=MYVkQfn-pqXCm25dwiXaBDQngtBaN8lM8yeILJAstjY,15468
 workbench/model_scripts/custom_models/proximity/requirements.txt,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 workbench/model_scripts/custom_models/uq_models/Readme.md,sha256=UVpL-lvtTrLqwBeQFinLhd_uNrEw4JUlggIdUSDrd-w,188
 workbench/model_scripts/custom_models/uq_models/bayesian_ridge.template,sha256=ca3CaAk6HVuNv1HnPgABTzRY3oDrRxomjgD4V1ZDwoc,6448
@@ -141,7 +143,7 @@ workbench/model_scripts/custom_models/uq_models/ensemble_xgb.template,sha256=xlK
 workbench/model_scripts/custom_models/uq_models/gaussian_process.template,sha256=3nMlCi8nEbc4N-MQTzjfIcljfDQkUmWeLBfmd18m5fg,6632
 workbench/model_scripts/custom_models/uq_models/meta_uq.template,sha256=XTfhODRaHlI1jZGo9pSe-TqNsk2_nuSw0xMO2fKzDv8,14011
 workbench/model_scripts/custom_models/uq_models/ngboost.template,sha256=v1rviYTJGJnQRGgAyveXhOQlS-WFCTlc2vdnWq6HIXk,8241
-workbench/model_scripts/custom_models/uq_models/proximity.py,sha256=AkzcXvSEtbJdJwHYWoitaGOrTMUJZbrPzTvY8q-Fr8s,15383
+workbench/model_scripts/custom_models/uq_models/proximity.py,sha256=MYVkQfn-pqXCm25dwiXaBDQngtBaN8lM8yeILJAstjY,15468
 workbench/model_scripts/custom_models/uq_models/requirements.txt,sha256=fw7T7t_YJAXK3T6Ysbesxh_Agx_tv0oYx72cEBTqRDY,98
 workbench/model_scripts/custom_script_example/custom_model_script.py,sha256=T8aydawgRVAdSlDimoWpXxG2YuWWQkbcjBVjAeSG2_0,6408
 workbench/model_scripts/custom_script_example/requirements.txt,sha256=jWlGc7HH7vqyukTm38LN4EyDi8jDUPEay4n45z-30uc,104
@@ -152,7 +154,7 @@ workbench/model_scripts/pytorch_model/pytorch.template,sha256=_gRp6DH294FLxF21Up
 workbench/model_scripts/pytorch_model/requirements.txt,sha256=ICS5nW0wix44EJO2tJszJSaUrSvhSfdedn6FcRInGx4,181
 workbench/model_scripts/scikit_learn/requirements.txt,sha256=aVvwiJ3LgBUhM_PyFlb2gHXu_kpGPho3ANBzlOkfcvs,107
 workbench/model_scripts/scikit_learn/scikit_learn.template,sha256=QQvqx-eX9ZTbYmyupq6R6vIQwosmsmY_MRBPaHyfjdk,12586
-workbench/model_scripts/uq_models/generated_model_script.py,sha256=TGel0KUZyUmJvBhEXh7unpqq4I8KV-NDeVU8gLvGlvQ,27194
+workbench/model_scripts/uq_models/generated_model_script.py,sha256=JiPo_lVUSZ66rF6152nZtZ8h6_bzT9rPkKsmRsf6nCU,25707
 workbench/model_scripts/uq_models/mapie.template,sha256=lq_kG9aRE_7_Or_jVfM4M5zkn9A1fEatneKI7_2zLQs,22784
 workbench/model_scripts/uq_models/requirements.txt,sha256=fw7T7t_YJAXK3T6Ysbesxh_Agx_tv0oYx72cEBTqRDY,98
 workbench/model_scripts/xgb_model/generated_model_script.py,sha256=jp4OCWdH_j5dc2ZxUMdlxSumZohbV02w9HWrCRt-8kc,18083
@@ -238,7 +240,7 @@ workbench/utils/workbench_cache.py,sha256=IQchxB81iR4eVggHBxUJdXxUCRkqWz1jKe5gxN
 workbench/utils/workbench_event_bridge.py,sha256=z1GmXOB-Qs7VOgC6Hjnp2DI9nSEWepaSXejACxTIR7o,4150
 workbench/utils/workbench_logging.py,sha256=WCuMWhQwibrvcGAyj96h2wowh6dH7zNlDJ7sWUzdCeI,10263
 workbench/utils/workbench_sqs.py,sha256=RwM80z7YWwdtMaCKh7KWF8v38f7eBRU7kyC7ZhTRuI0,2072
-workbench/utils/xgboost_model_utils.py,sha256=WXSDMt4Ae6ClihYanywzduMJ8FdaT_bWKS_1ut-Z28Q,24853
+workbench/utils/xgboost_model_utils.py,sha256=IF2d4dwwGMnRhvXheq82PZgAWRviac0DdnHDzTwa9_I,24955
 workbench/utils/chem_utils/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 workbench/utils/chem_utils/fingerprints.py,sha256=Qvs8jaUwguWUq3Q3j695MY0t0Wk3BvroW-oWBwalMUo,5255
 workbench/utils/chem_utils/misc.py,sha256=Nevf8_opu-uIPrv_1_0ubuFVVo2_fGUkMoLAHB3XAeo,7372
@@ -283,9 +285,9 @@ workbench/web_interface/page_views/main_page.py,sha256=X4-KyGTKLAdxR-Zk2niuLJB2Y
 workbench/web_interface/page_views/models_page_view.py,sha256=M0bdC7bAzLyIaE2jviY12FF4abdMFZmg6sFuOY_LaGI,2650
 workbench/web_interface/page_views/page_view.py,sha256=Gh6YnpOGlUejx-bHZAf5pzqoQ1H1R0OSwOpGhOBO06w,455
 workbench/web_interface/page_views/pipelines_page_view.py,sha256=v2pxrIbsHBcYiblfius3JK766NZ7ciD2yPx0t3E5IJo,2656
-workbench-0.8.197.dist-info/licenses/LICENSE,sha256=RTBoTMeEwTgEhS-n8vgQ-VUo5qig0PWVd8xFPKU6Lck,1080
-workbench-0.8.197.dist-info/METADATA,sha256=SBIr8UPVmyTRIItzlTYkNqGDk1zxXLLEb4XpbyO7bn0,10495
-workbench-0.8.197.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
-workbench-0.8.197.dist-info/entry_points.txt,sha256=o7ohD4D2oygnHp7i9-C0LfcHDuPW5Tv0JXGAg97DpGk,413
-workbench-0.8.197.dist-info/top_level.txt,sha256=Dhy72zTxaA_o_yRkPZx5zw-fwumnjGaeGf0hBN3jc_w,10
-workbench-0.8.197.dist-info/RECORD,,
+workbench-0.8.198.dist-info/licenses/LICENSE,sha256=RTBoTMeEwTgEhS-n8vgQ-VUo5qig0PWVd8xFPKU6Lck,1080
+workbench-0.8.198.dist-info/METADATA,sha256=jzKIsckClbcN7Xcf0CUk3EWYXqR_hsVE7r4lPGaCj3c,10495
+workbench-0.8.198.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
+workbench-0.8.198.dist-info/entry_points.txt,sha256=o7ohD4D2oygnHp7i9-C0LfcHDuPW5Tv0JXGAg97DpGk,413
+workbench-0.8.198.dist-info/top_level.txt,sha256=Dhy72zTxaA_o_yRkPZx5zw-fwumnjGaeGf0hBN3jc_w,10
+workbench-0.8.198.dist-info/RECORD,,